tert-butyl 3-[5-[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate

C31H33ClFN3O4 — CID 134520782

About tert-butyl 3-[5-[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate

tert-butyl 3-[5-[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate (PubChem CID 134520782) has the molecular formula C31H33ClFN3O4 and a molecular weight of 566.07 g/mol. Its IUPAC name is tert-butyl 3-[5-[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate
• PubChem CID: 134520782
• Molecular Formula: C31H33ClFN3O4
• Molecular Weight: 566.07 g/mol
• Exact Mass: 565.21
• IUPAC Name: tert-butyl 3-[5-[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate
• SMILES: COc1ccc2c(c1)CCCC(c1ccc(Cl)c(F)c1)=C2c1cnc(OC2CCN(C(=O)OC(C)(C)C)C2)cn1
• InChI: InChI=1S/C31H33ClFN3O4/c1-31(2,3)40-30(37)36-13-12-22(18-36)39-28-17-34-27(16-35-28)29-23(20-8-11-25(32)26(33)15-20)7-5-6-19-14-21(38-4)9-10-24(19)29/h8-11,14-17,22H,5-7,12-13,18H2,1-4H3
• InChIKey: PDZQYOUIRXDWGV-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 73.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.07
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[5-[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate (CID 134520782) is tert-butyl 3-[5-[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[5-[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate is COc1ccc2c(c1)CCCC(c1ccc(Cl)c(F)c1)=C2c1cnc(OC2CCN(C(=O)OC(C)(C)C)C2)cn1.

What is the InChIKey of tert-butyl 3-[5-[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate?

The InChIKey is PDZQYOUIRXDWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN3O4/c1-31(2,3)40-30(37)36-13-12-22(18-36)39-28-17-34-27(16-35-28)29-23(20-8-11-25(32)26(33)15-20)7-5-6-19-14-21(38-4)9-10-24(19)29/h8-11,14-17,22H,5-7,12-13,18H2,1-4H3.

What are the key properties of tert-butyl 3-[5-[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate?

tert-butyl 3-[5-[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 566.07 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 134520782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).